Crystallography Open Database

Information card for entry 4104995

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Structure parameters

Formula	C20 H21 N O
Calculated formula	C20 H21 N O
Title of publication	Mn(III)-Mediated Reactions of Cyclopropanols with Vinyl Azides: Synthesis of Pyridine and 2-Azabicyclo[3.3.1]non-2-en-1-ol Derivatives
Authors of publication	Yi-Feng Wang; Shunsuke Chiba
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	12570 - 12572
a	10.0059 ± 0.0004 Å
b	8.9092 ± 0.0004 Å
c	17.2816 ± 0.0008 Å
α	90°
β	94.226 ± 0.002°
γ	90°
Cell volume	1536.37 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4104995.cif
178795	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49.	4104995.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104995.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104995.cif
30172	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104995 via cif-deposit CGI script.	4104995.cif